(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide

C21H26ClFN3O+ — CID 8529813

IUPAC(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClFN3O/c1-16(21(27)24-10-9-17-5-7-19(23)8-6-17)25-11-13-26(14-12-25)20-4-2-3-18(22)15-20/h2-8,15-16H,9-14H2,1H3,(H,24,27)/p+1/t16-/m1/s1
InChIKeyQPRVNFRLLKWVHQ-MRXNPFEDSA-O
MW390.91 g/mol
LogP1.93
Rot. Bonds6

About (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide

(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide (PubChem CID 8529813) has the molecular formula C21H26ClFN3O+ and a molecular weight of 390.91 g/mol. Its IUPAC name is (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
PubChem CID8529813
Molecular FormulaC21H26ClFN3O+
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClFN3O/c1-16(21(27)24-10-9-17-5-7-19(23)8-6-17)25-11-13-26(14-12-25)20-4-2-3-18(22)15-20/h2-8,15-16H,9-14H2,1H3,(H,24,27)/p+1/t16-/m1/s1
InChIKeyQPRVNFRLLKWVHQ-MRXNPFEDSA-O
XLogP1.93
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxyethyl)propanamide
CID 9442622
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9442798
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46043603
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 2454279
N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8530398
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide (CID 8529813) is (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide is C[C@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is QPRVNFRLLKWVHQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H25ClFN3O/c1-16(21(27)24-10-9-17-5-7-19(23)8-6-17)25-11-13-26(14-12-25)20-4-2-3-18(22)15-20/h2-8,15-16H,9-14H2,1H3,(H,24,27)/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide?
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 390.91 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 8529813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).